(3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C24H24F3N3O4 — CID 70695074

IUPAC(3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCOc1cccc2cc(C(=O)N3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CC3)oc12
InChIInChI=1S/C24H24F3N3O4/c1-33-20-4-2-3-14-11-21(34-23(14)20)24(32)30-7-5-29(6-8-30)22(31)12-16(28)9-15-10-18(26)19(27)13-17(15)25/h2-4,10-11,13,16H,5-9,12,28H2,1H3/t16-/m1/s1
InChIKeyNQGZMSIGTNYNPY-MRXNPFEDSA-N
MW475.47 g/mol
LogP3.10
Rot. Bonds6

About (3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70695074) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70695074
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name(3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCOc1cccc2cc(C(=O)N3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CC3)oc12
InChIInChI=1S/C24H24F3N3O4/c1-33-20-4-2-3-14-11-21(34-23(14)20)24(32)30-7-5-29(6-8-30)22(31)12-16(28)9-15-10-18(26)19(27)13-17(15)25/h2-4,10-11,13,16H,5-9,12,28H2,1H3/t16-/m1/s1
InChIKeyNQGZMSIGTNYNPY-MRXNPFEDSA-N
XLogP3.10
TPSA89.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70695074) is (3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is COc1cccc2cc(C(=O)N3CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CC3)oc12.
What is the InChIKey of (3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is NQGZMSIGTNYNPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-33-20-4-2-3-14-11-21(34-23(14)20)24(32)30-7-5-29(6-8-30)22(31)12-16(28)9-15-10-18(26)19(27)13-17(15)25/h2-4,10-11,13,16H,5-9,12,28H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 475.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70695074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).